logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


APOLLO-ZINC02243161

 MMsINC code: MMs00051127
Type: Neutral
Formula: C8H5FN2O2
SMILES:   Fc1cc(ccc1[N+](=O)[O-])CC#N
InChI:   InChI=1/C8H5FN2O2/c9-7-5-6(3-4-10)1-2-8(7)11(12)13/h1-2,5H,3H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=40.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.138 g/mol  logS: -2.88249  SlogP: 1.79995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718223  Sterimol/B1: 2.27064  Sterimol/B2: 2.43918  Sterimol/B3: 4.06443
  Sterimol/B4: 5.04204  Sterimol/L: 11.2162 
 
 Surface and Volume Properties
  Accessible surface: 346.133  Positive charged surface: 147.424  Negative charged surface: 198.709  Volume: 150.75
  Hydrophobic surface: 188.114  Hydrophilic surface: 158.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.